CID 54682566

Arzanol

Structural Information

Molecular Formula
C22H26O7
SMILES
CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C
InChI
InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3
InChIKey
ZOIAPLVBZQQHCG-UHFFFAOYSA-N
Compound name
3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

41
Patents

402.16785 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 193.9
[M+Na]+ 425.15707 202.6
[M-H]- 401.16057 197.5
[M+NH4]+ 420.20167 202.0
[M+K]+ 441.13101 199.6
[M+H-H2O]+ 385.16511 186.7
[M+HCOO]- 447.16605 208.2
[M+CH3COO]- 461.18170 223.1
[M+Na-2H]- 423.14252 188.5
[M]+ 402.16730 199.5
[M]- 402.16840 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe